(3S,7S,8S,9S)-3-amino-7-cyclopentyloxy-9-methyl-8-(4,4,4-trifluorobutoxy)oxonan-2-one

C18H30F3NO4 — CID 123536547

IUPAC(3S,7S,8S,9S)-3-amino-7-cyclopentyloxy-9-methyl-8-(4,4,4-trifluorobutoxy)oxonan-2-one
SMILESC[C@@H]1OC(=O)[C@@H](N)CCC[C@H](OC2CCCC2)[C@H]1OCCCC(F)(F)F
InChIInChI=1S/C18H30F3NO4/c1-12-16(24-11-5-10-18(19,20)21)15(26-13-6-2-3-7-13)9-4-8-14(22)17(23)25-12/h12-16H,2-11,22H2,1H3/t12-,14-,15-,16-/m0/s1
InChIKeyKZFOVXQIASBNAT-TUUVXOQKSA-N
MW381.44 g/mol
LogP3.48
Rot. Bonds6

About (3S,7S,8S,9S)-3-amino-7-cyclopentyloxy-9-methyl-8-(4,4,4-trifluorobutoxy)oxonan-2-one

(3S,7S,8S,9S)-3-amino-7-cyclopentyloxy-9-methyl-8-(4,4,4-trifluorobutoxy)oxonan-2-one (PubChem CID 123536547) has the molecular formula C18H30F3NO4 and a molecular weight of 381.44 g/mol. Its IUPAC name is (3S,7S,8S,9S)-3-amino-7-cyclopentyloxy-9-methyl-8-(4,4,4-trifluorobutoxy)oxonan-2-one.

Molecular Properties

Compound Name(3S,7S,8S,9S)-3-amino-7-cyclopentyloxy-9-methyl-8-(4,4,4-trifluorobutoxy)oxonan-2-one
PubChem CID123536547
Molecular FormulaC18H30F3NO4
Molecular Weight381.44 g/mol
Exact Mass381.21
IUPAC Name(3S,7S,8S,9S)-3-amino-7-cyclopentyloxy-9-methyl-8-(4,4,4-trifluorobutoxy)oxonan-2-one
SMILESC[C@@H]1OC(=O)[C@@H](N)CCC[C@H](OC2CCCC2)[C@H]1OCCCC(F)(F)F
InChIInChI=1S/C18H30F3NO4/c1-12-16(24-11-5-10-18(19,20)21)15(26-13-6-2-3-7-13)9-4-8-14(22)17(23)25-12/h12-16H,2-11,22H2,1H3/t12-,14-,15-,16-/m0/s1
InChIKeyKZFOVXQIASBNAT-TUUVXOQKSA-N
XLogP3.48
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.44
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,7S,8S,9S)-3-amino-7-cyclopentyloxy-9-methyl-8-(4,4,4-trifluorobutoxy)oxonan-2-one?
The IUPAC name of (3S,7S,8S,9S)-3-amino-7-cyclopentyloxy-9-methyl-8-(4,4,4-trifluorobutoxy)oxonan-2-one (CID 123536547) is (3S,7S,8S,9S)-3-amino-7-cyclopentyloxy-9-methyl-8-(4,4,4-trifluorobutoxy)oxonan-2-one.
What is the SMILES notation for (3S,7S,8S,9S)-3-amino-7-cyclopentyloxy-9-methyl-8-(4,4,4-trifluorobutoxy)oxonan-2-one?
The canonical SMILES for (3S,7S,8S,9S)-3-amino-7-cyclopentyloxy-9-methyl-8-(4,4,4-trifluorobutoxy)oxonan-2-one is C[C@@H]1OC(=O)[C@@H](N)CCC[C@H](OC2CCCC2)[C@H]1OCCCC(F)(F)F.
What is the InChIKey of (3S,7S,8S,9S)-3-amino-7-cyclopentyloxy-9-methyl-8-(4,4,4-trifluorobutoxy)oxonan-2-one?
The InChIKey is KZFOVXQIASBNAT-TUUVXOQKSA-N. The full InChI is InChI=1S/C18H30F3NO4/c1-12-16(24-11-5-10-18(19,20)21)15(26-13-6-2-3-7-13)9-4-8-14(22)17(23)25-12/h12-16H,2-11,22H2,1H3/t12-,14-,15-,16-/m0/s1.
What are the key properties of (3S,7S,8S,9S)-3-amino-7-cyclopentyloxy-9-methyl-8-(4,4,4-trifluorobutoxy)oxonan-2-one?
(3S,7S,8S,9S)-3-amino-7-cyclopentyloxy-9-methyl-8-(4,4,4-trifluorobutoxy)oxonan-2-one has a molecular weight of 381.44 g/mol, XLogP of 3.48, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7S,8S,9S)-3-amino-7-cyclopentyloxy-9-methyl-8-(4,4,4-trifluorobutoxy)oxonan-2-one is sourced from PubChem (CID 123536547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).